REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bsy_1_A DATA FIRST_RESID 3 DATA SEQUENCE RTEKIYIYGA SGHGLVCEDV AKNMGYKECI FLDDFKGMKF ESTLPKYDFF DATA SEQUENCE IAIGNNEIRK KIYQKISENG FKIVNLIHKS ALISPSAIVE ENAGILIMPY DATA SEQUENCE VVINAKAKIE KGVILNTSSV IEHECVIGEF SHVSVGAKCA GNVKIGKNCF DATA SEQUENCE LGINSCVLPN LSLADDSILG GGATLVKNQD EKGVFVGVPA KRM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.296 176.300 -0.006 0.000 0.893 3 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 3 R CB 0.000 30.150 30.300 -0.250 0.000 0.687 4 T N -1.410 113.218 114.554 0.122 0.000 2.788 4 T HA 0.539 4.884 4.350 -0.009 0.000 0.287 4 T C 1.473 176.214 174.700 0.068 0.000 1.007 4 T CA 0.639 62.815 62.100 0.125 0.000 1.005 4 T CB 1.217 70.221 68.868 0.226 0.000 1.012 4 T HN 1.364 nan 8.240 nan 0.000 0.530 5 E N -0.109 120.098 120.200 0.012 0.000 2.216 5 E HA 0.267 4.612 4.350 -0.009 0.000 0.192 5 E C 1.202 177.803 176.600 0.003 0.000 0.988 5 E CA 1.153 57.535 56.400 -0.030 0.000 0.834 5 E CB -0.777 nan 29.700 nan 0.000 0.772 5 E HN 1.120 nan 8.360 nan 0.000 0.479 6 K N -0.327 119.983 120.400 -0.150 0.000 2.166 6 K HA 0.859 5.174 4.320 -0.009 0.000 0.245 6 K C -0.603 175.843 176.600 -0.256 0.000 0.967 6 K CA -0.080 55.995 56.287 -0.353 0.000 0.863 6 K CB 1.507 33.435 32.500 -0.953 0.000 1.107 6 K HN 0.665 nan 8.250 nan 0.000 0.436 7 I N 0.683 121.007 120.570 -0.410 0.000 2.692 7 I HA 0.462 4.626 4.170 -0.009 0.000 0.293 7 I C -1.515 174.305 176.117 -0.496 0.000 1.200 7 I CA -1.064 59.964 61.300 -0.453 0.000 1.036 7 I CB 1.616 39.100 38.000 -0.860 0.000 1.258 7 I HN 0.719 nan 8.210 nan 0.000 0.421 8 Y N 7.164 127.281 120.300 -0.305 0.000 2.359 8 Y HA 0.342 4.886 4.550 -0.009 0.000 0.334 8 Y C 0.196 175.665 175.900 -0.718 0.000 1.058 8 Y CA -0.389 57.377 58.100 -0.557 0.000 1.244 8 Y CB 0.639 38.561 38.460 -0.897 0.000 1.187 8 Y HN 0.207 nan 8.280 nan 0.000 0.510 9 I N 5.094 125.362 120.570 -0.504 0.000 2.330 9 I HA 0.046 4.211 4.170 -0.009 0.000 0.286 9 I C -0.620 175.315 176.117 -0.303 0.000 1.025 9 I CA -1.074 59.936 61.300 -0.483 0.000 1.197 9 I CB 0.116 37.574 38.000 -0.903 0.000 1.358 9 I HN 0.593 nan 8.210 nan 0.000 0.467 10 Y N 5.457 125.610 120.300 -0.244 0.000 2.486 10 Y HA 0.516 5.061 4.550 -0.009 0.000 0.348 10 Y C 0.786 176.721 175.900 0.059 0.000 1.000 10 Y CA 0.440 58.523 58.100 -0.029 0.000 1.253 10 Y CB 0.535 39.057 38.460 0.104 0.000 1.140 10 Y HN 0.768 nan 8.280 nan 0.000 0.526 11 G N 4.226 112.974 108.800 -0.087 0.000 2.648 11 G HA2 0.240 4.194 3.960 -0.009 0.000 0.317 11 G HA3 0.240 4.194 3.960 -0.009 0.000 0.317 11 G C -1.056 173.963 174.900 0.198 0.000 1.216 11 G CA -0.521 44.621 45.100 0.069 0.000 1.210 11 G HN 1.020 nan 8.290 nan 0.000 0.583 12 A N 1.727 124.603 122.820 0.093 0.000 3.015 12 A HA 0.843 5.157 4.320 -0.009 0.000 0.293 12 A C 0.851 178.420 177.584 -0.025 0.000 1.572 12 A CA 0.690 52.745 52.037 0.030 0.000 1.274 12 A CB -0.296 18.679 19.000 -0.042 0.000 1.156 12 A HN 2.263 nan 8.150 nan 0.000 0.562 13 S N -0.586 115.119 115.700 0.008 0.000 2.727 13 S HA 0.637 5.102 4.470 -0.009 0.000 0.278 13 S C 1.067 175.681 174.600 0.022 0.000 1.186 13 S CA -0.039 58.164 58.200 0.007 0.000 0.836 13 S CB 0.632 63.852 63.200 0.034 0.000 1.186 13 S HN 0.955 nan 8.310 nan 0.000 0.499 14 G N -0.036 108.778 108.800 0.023 0.000 2.442 14 G HA2 -0.123 3.832 3.960 -0.009 0.000 0.219 14 G HA3 -0.123 3.832 3.960 -0.009 0.000 0.219 14 G C 1.470 176.412 174.900 0.071 0.000 1.141 14 G CA 1.825 46.947 45.100 0.036 0.000 0.763 14 G HN 1.352 nan 8.290 nan 0.000 0.554 15 H N -0.289 118.831 119.070 0.083 0.000 2.353 15 H HA 0.068 4.618 4.556 -0.009 0.000 0.300 15 H C 2.907 178.326 175.328 0.151 0.000 1.090 15 H CA 1.858 57.970 56.048 0.105 0.000 1.327 15 H CB -0.973 28.847 29.762 0.096 0.000 1.383 15 H HN 0.407 nan 8.280 nan 0.000 0.508 16 G N 0.185 109.107 108.800 0.203 0.000 2.440 16 G HA2 -0.128 3.827 3.960 -0.009 0.000 0.218 16 G HA3 -0.128 3.827 3.960 -0.009 0.000 0.218 16 G C 1.975 177.117 174.900 0.402 0.000 1.154 16 G CA 1.061 46.379 45.100 0.363 0.000 0.767 16 G HN 0.594 nan 8.290 nan 0.000 0.552 17 L N 0.106 121.486 121.223 0.262 0.000 2.056 17 L HA -0.073 4.262 4.340 -0.009 0.000 0.207 17 L C 2.998 179.950 176.870 0.137 0.000 1.078 17 L CA 0.439 55.397 54.840 0.197 0.000 0.749 17 L CB -0.570 41.525 42.059 0.060 0.000 0.901 17 L HN 0.081 nan 8.230 nan 0.000 0.433 18 V N -0.818 119.155 119.914 0.098 0.000 2.332 18 V HA -0.335 3.780 4.120 -0.009 0.000 0.248 18 V C 2.610 178.726 176.094 0.037 0.000 1.055 18 V CA 1.906 64.242 62.300 0.059 0.000 1.038 18 V CB -0.493 31.362 31.823 0.052 0.000 0.651 18 V HN 0.569 nan 8.190 nan 0.000 0.450 19 C N -0.307 119.019 119.300 0.044 0.000 2.425 19 C HA -0.167 4.288 4.460 -0.009 0.000 0.277 19 C C 2.766 177.701 174.990 -0.093 0.000 1.280 19 C CA 1.360 60.347 59.018 -0.053 0.000 1.744 19 C CB -0.916 26.827 27.740 0.005 0.000 1.989 19 C HN 0.732 nan 8.230 nan 0.000 0.491 20 E N 1.005 121.201 120.200 -0.008 0.000 2.077 20 E HA -0.243 4.102 4.350 -0.009 0.000 0.193 20 E C 1.404 178.006 176.600 0.003 0.000 0.989 20 E CA 1.627 58.016 56.400 -0.018 0.000 0.800 20 E CB -0.166 29.635 29.700 0.169 0.000 0.746 20 E HN 0.513 nan 8.360 nan 0.000 0.452 21 D N 0.054 120.474 120.400 0.035 0.000 2.123 21 D HA -0.148 4.487 4.640 -0.009 0.000 0.196 21 D C 2.058 178.383 176.300 0.042 0.000 0.992 21 D CA 1.233 55.256 54.000 0.039 0.000 0.833 21 D CB -0.169 40.656 40.800 0.042 0.000 0.954 21 D HN 0.126 nan 8.370 nan 0.000 0.455 22 V N 1.283 121.210 119.914 0.022 0.000 2.343 22 V HA -0.221 3.894 4.120 -0.009 0.000 0.247 22 V C 2.530 178.614 176.094 -0.017 0.000 1.051 22 V CA 1.721 64.039 62.300 0.030 0.000 1.036 22 V CB -0.858 30.946 31.823 -0.032 0.000 0.654 22 V HN 0.180 nan 8.190 nan 0.000 0.451 23 A N 0.405 123.188 122.820 -0.061 0.000 1.908 23 A HA -0.252 4.063 4.320 -0.009 0.000 0.218 23 A C 2.477 180.142 177.584 0.134 0.000 1.181 23 A CA 2.820 54.866 52.037 0.015 0.000 0.627 23 A CB -0.745 18.131 19.000 -0.207 0.000 0.818 23 A HN 0.546 nan 8.150 nan 0.000 0.445 24 K N 0.350 120.780 120.400 0.049 0.000 2.057 24 K HA -0.153 4.162 4.320 -0.009 0.000 0.206 24 K C 1.852 178.453 176.600 0.002 0.000 1.050 24 K CA 1.651 57.962 56.287 0.040 0.000 0.935 24 K CB -1.277 31.238 32.500 0.025 0.000 0.715 24 K HN 0.716 nan 8.250 nan 0.000 0.439 25 N N -0.092 118.597 118.700 -0.019 0.000 2.149 25 N HA -0.145 4.590 4.740 -0.009 0.000 0.188 25 N C 1.861 177.292 175.510 -0.132 0.000 1.019 25 N CA 1.782 54.770 53.050 -0.103 0.000 0.857 25 N CB -0.134 38.234 38.487 -0.199 0.000 0.997 25 N HN 0.545 nan 8.380 nan 0.000 0.426 26 M N -0.809 118.742 119.600 -0.082 0.000 2.476 26 M HA 0.037 4.512 4.480 -0.009 0.000 0.262 26 M C 1.219 177.428 176.300 -0.152 0.000 1.079 26 M CA 1.078 56.319 55.300 -0.099 0.000 1.104 26 M CB 0.347 32.932 32.600 -0.025 0.000 1.409 26 M HN 0.400 nan 8.290 nan 0.000 0.467 27 G N -0.683 108.050 108.800 -0.113 0.000 2.168 27 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.197 27 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.197 27 G C -0.300 174.499 174.900 -0.168 0.000 0.997 27 G CA -0.743 44.271 45.100 -0.144 0.000 0.658 27 G HN 0.361 nan 8.290 nan 0.000 0.513 28 Y N 0.701 120.951 120.300 -0.083 0.000 2.610 28 Y HA 0.365 4.909 4.550 -0.009 0.000 0.332 28 Y C 1.843 177.688 175.900 -0.092 0.000 1.201 28 Y CA 1.450 59.493 58.100 -0.095 0.000 1.465 28 Y CB 0.713 39.106 38.460 -0.112 0.000 1.283 28 Y HN 0.303 nan 8.280 nan 0.000 0.563 29 K N 2.286 122.716 120.400 0.051 0.000 2.262 29 K HA 0.104 4.419 4.320 -0.009 0.000 0.200 29 K C 0.304 176.893 176.600 -0.019 0.000 1.049 29 K CA 1.358 57.641 56.287 -0.007 0.000 0.979 29 K CB 0.208 32.686 32.500 -0.037 0.000 0.773 29 K HN 0.785 nan 8.250 nan 0.000 0.474 30 E N -0.650 119.526 120.200 -0.040 0.000 2.321 30 E HA 0.394 4.738 4.350 -0.009 0.000 0.281 30 E C -1.823 174.686 176.600 -0.151 0.000 0.910 30 E CA -0.829 55.519 56.400 -0.086 0.000 0.770 30 E CB 1.956 31.582 29.700 -0.122 0.000 1.225 30 E HN 0.276 nan 8.360 nan 0.000 0.417 31 C N 5.269 124.490 119.300 -0.131 0.000 2.303 31 C HA 0.543 4.998 4.460 -0.009 0.000 0.326 31 C C 0.078 174.965 174.990 -0.172 0.000 1.285 31 C CA -0.620 58.257 59.018 -0.235 0.000 1.675 31 C CB -0.509 27.078 27.740 -0.254 0.000 2.289 31 C HN 0.583 nan 8.230 nan 0.000 0.512 32 I N 3.649 124.062 120.570 -0.262 0.000 2.330 32 I HA 0.295 4.459 4.170 -0.009 0.000 0.286 32 I C -0.287 175.796 176.117 -0.056 0.000 1.025 32 I CA 0.011 61.259 61.300 -0.085 0.000 1.197 32 I CB 0.312 38.245 38.000 -0.112 0.000 1.358 32 I HN 0.494 nan 8.210 nan 0.000 0.467 33 F N 6.723 126.674 119.950 0.002 0.000 2.412 33 F HA 0.472 4.994 4.527 -0.010 0.000 0.348 33 F C 0.086 175.881 175.800 -0.008 0.000 1.102 33 F CA -0.105 57.883 58.000 -0.021 0.000 1.196 33 F CB 0.813 39.789 39.000 -0.040 0.000 1.144 33 F HN 0.199 nan 8.300 nan 0.000 0.541 34 L N 3.165 124.426 121.223 0.063 0.000 2.408 34 L HA 0.558 4.893 4.340 -0.009 0.000 0.268 34 L C -1.226 175.400 176.870 -0.406 0.000 0.986 34 L CA -0.733 54.076 54.840 -0.052 0.000 0.820 34 L CB 2.121 44.219 42.059 0.066 0.000 1.303 34 L HN 0.436 nan 8.230 nan 0.000 0.411 35 D N 0.904 121.130 120.400 -0.290 0.000 2.591 35 D HA 0.133 4.768 4.640 -0.009 0.000 0.222 35 D C -0.395 175.885 176.300 -0.033 0.000 1.360 35 D CA -0.290 53.501 54.000 -0.348 0.000 0.967 35 D CB 2.032 42.739 40.800 -0.155 0.000 1.456 35 D HN 0.502 nan 8.370 nan 0.000 0.588 36 D N 1.996 122.470 120.400 0.123 0.000 2.264 36 D HA -0.027 4.607 4.640 -0.009 0.000 0.208 36 D C 1.423 177.758 176.300 0.058 0.000 0.966 36 D CA 0.818 54.914 54.000 0.161 0.000 0.864 36 D CB 0.205 41.159 40.800 0.257 0.000 0.933 36 D HN 0.397 nan 8.370 nan 0.000 0.499 37 F N 0.124 120.091 119.950 0.028 0.000 2.437 37 F HA 0.201 4.723 4.527 -0.008 0.000 0.288 37 F C 2.476 178.275 175.800 -0.000 0.000 1.085 37 F CA 0.863 58.875 58.000 0.020 0.000 1.430 37 F CB 0.111 39.127 39.000 0.027 0.000 1.120 37 F HN -0.090 nan 8.300 nan 0.000 0.556 38 K N 0.260 120.763 120.400 0.172 0.000 2.447 38 K HA 0.706 5.021 4.320 -0.009 0.000 0.205 38 K C 0.641 177.255 176.600 0.023 0.000 1.059 38 K CA 0.467 56.803 56.287 0.081 0.000 1.065 38 K CB -0.087 nan 32.500 nan 0.000 0.885 38 K HN 0.351 nan 8.250 nan 0.000 0.545 39 G N -0.709 108.103 108.800 0.019 0.000 2.510 39 G HA2 0.426 4.381 3.960 -0.009 0.000 0.277 39 G HA3 0.426 4.381 3.960 -0.009 0.000 0.277 39 G C -1.075 173.835 174.900 0.016 0.000 1.223 39 G CA -0.293 44.810 45.100 0.004 0.000 0.887 39 G HN 0.211 nan 8.290 nan 0.000 0.485 40 M N 1.738 121.357 119.600 0.032 0.000 2.246 40 M HA 0.507 4.982 4.480 -0.009 0.000 0.350 40 M C 0.849 177.183 176.300 0.057 0.000 1.406 40 M CA -0.299 55.029 55.300 0.048 0.000 1.089 40 M CB 0.288 32.932 32.600 0.073 0.000 1.782 40 M HN 0.747 nan 8.290 nan 0.000 0.457 41 K N 5.318 125.755 120.400 0.061 0.000 2.382 41 K HA 0.093 4.408 4.320 -0.009 0.000 0.275 41 K C -0.738 175.953 176.600 0.151 0.000 1.009 41 K CA -0.234 56.115 56.287 0.102 0.000 0.970 41 K CB 0.119 32.660 32.500 0.069 0.000 0.934 41 K HN 0.656 nan 8.250 nan 0.000 0.479 42 F N 1.219 121.227 119.950 0.097 0.000 2.506 42 F HA 0.450 4.972 4.527 -0.008 0.000 0.351 42 F C 0.611 176.443 175.800 0.054 0.000 1.136 42 F CA 0.818 58.876 58.000 0.097 0.000 1.298 42 F CB 0.598 39.721 39.000 0.205 0.000 1.145 42 F HN 0.788 nan 8.300 nan 0.000 0.593 43 E N 2.309 121.944 120.200 -0.941 0.000 2.314 43 E HA 0.555 4.899 4.350 -0.009 0.000 0.272 43 E C 0.173 176.041 176.600 -1.221 0.000 0.884 43 E CA -0.172 55.751 56.400 -0.795 0.000 0.753 43 E CB 0.792 30.292 29.700 -0.333 0.000 1.213 43 E HN 1.008 nan 8.360 nan 0.000 0.432 44 S N -0.160 115.162 115.700 -0.630 0.000 2.603 44 S HA 0.041 4.506 4.470 -0.009 0.000 0.229 44 S C 1.641 176.183 174.600 -0.097 0.000 0.972 44 S CA 1.848 59.927 58.200 -0.202 0.000 0.935 44 S CB -0.399 nan 63.200 nan 0.000 0.769 44 S HN 1.023 nan 8.310 nan 0.000 0.536 45 T N -1.071 113.387 114.554 -0.160 0.000 3.092 45 T HA 0.514 4.859 4.350 -0.009 0.000 0.258 45 T C 0.367 175.026 174.700 -0.069 0.000 1.031 45 T CA -0.448 61.596 62.100 -0.093 0.000 0.925 45 T CB -0.435 68.387 68.868 -0.077 0.000 1.036 45 T HN 0.269 nan 8.240 nan 0.000 0.544 46 L N 2.353 123.532 121.223 -0.075 0.000 2.514 46 L HA 0.258 4.593 4.340 -0.009 0.000 0.280 46 L C -1.885 175.034 176.870 0.081 0.000 1.223 46 L CA -1.738 53.110 54.840 0.013 0.000 0.864 46 L CB -0.131 41.879 42.059 -0.082 0.000 1.118 46 L HN 0.053 nan 8.230 nan 0.000 0.494 47 P HA 0.046 nan 4.420 nan 0.000 0.265 47 P C -0.562 176.651 177.300 -0.146 0.000 1.187 47 P CA -0.044 62.979 63.100 -0.129 0.000 0.766 47 P CB 0.321 31.857 31.700 -0.273 0.000 0.820 48 K N 3.034 123.306 120.400 -0.214 0.000 2.278 48 K HA 0.254 4.569 4.320 -0.009 0.000 0.289 48 K C -0.646 175.947 176.600 -0.012 0.000 1.080 48 K CA 0.063 56.308 56.287 -0.070 0.000 0.934 48 K CB -0.965 nan 32.500 nan 0.000 1.093 48 K HN 0.401 nan 8.250 nan 0.000 0.459 49 Y N 0.007 120.625 120.300 0.531 0.000 2.630 49 Y HA 0.375 4.919 4.550 -0.009 0.000 0.337 49 Y C 0.349 176.498 175.900 0.415 0.000 1.051 49 Y CA -1.889 56.397 58.100 0.311 0.000 1.121 49 Y CB 1.005 39.481 38.460 0.026 0.000 1.299 49 Y HN 0.612 nan 8.280 nan 0.000 0.498 50 D N 0.712 121.385 120.400 0.455 0.000 2.515 50 D HA 0.015 4.650 4.640 -0.009 0.000 0.232 50 D C -1.025 175.504 176.300 0.381 0.000 1.157 50 D CA 1.016 55.239 54.000 0.372 0.000 0.871 50 D CB 0.162 41.140 40.800 0.296 0.000 1.200 50 D HN 0.332 nan 8.370 nan 0.000 0.466 51 F N 1.207 121.298 119.950 0.235 0.000 2.563 51 F HA 0.549 5.071 4.527 -0.009 0.000 0.316 51 F C -1.106 174.799 175.800 0.176 0.000 1.076 51 F CA -1.019 57.094 58.000 0.188 0.000 0.921 51 F CB 1.412 40.470 39.000 0.097 0.000 1.209 51 F HN 0.160 nan 8.300 nan 0.000 0.462 52 F N 4.908 124.867 119.950 0.016 0.000 2.581 52 F HA 0.595 5.117 4.527 -0.009 0.000 0.311 52 F C -1.387 174.500 175.800 0.146 0.000 1.113 52 F CA -0.922 57.130 58.000 0.087 0.000 0.935 52 F CB 1.440 40.406 39.000 -0.057 0.000 1.232 52 F HN 0.219 nan 8.300 nan 0.000 0.445 53 I N 5.525 125.798 120.570 -0.495 0.000 2.282 53 I HA 0.351 4.516 4.170 -0.009 0.000 0.290 53 I C 0.235 176.223 176.117 -0.215 0.000 1.090 53 I CA -0.158 61.023 61.300 -0.197 0.000 1.231 53 I CB 1.281 39.194 38.000 -0.146 0.000 1.434 53 I HN 0.726 nan 8.210 nan 0.000 0.487 54 A N 8.253 131.149 122.820 0.126 0.000 3.202 54 A HA 0.448 4.763 4.320 -0.009 0.000 0.258 54 A C 0.093 177.769 177.584 0.153 0.000 1.572 54 A CA -0.180 51.986 52.037 0.216 0.000 1.241 54 A CB -0.586 18.578 19.000 0.273 0.000 1.127 54 A HN 0.497 nan 8.150 nan 0.000 0.648 55 I N 0.868 121.494 120.570 0.094 0.000 2.362 55 I HA 0.230 4.395 4.170 -0.009 0.000 0.289 55 I C 1.448 177.575 176.117 0.016 0.000 0.994 55 I CA -0.075 61.265 61.300 0.067 0.000 1.158 55 I CB 0.960 38.995 38.000 0.058 0.000 1.315 55 I HN 0.396 nan 8.210 nan 0.000 0.451 56 G N 6.074 114.878 108.800 0.007 0.000 2.402 56 G HA2 -0.202 3.753 3.960 -0.009 0.000 0.216 56 G HA3 -0.202 3.753 3.960 -0.009 0.000 0.216 56 G C 0.855 175.734 174.900 -0.035 0.000 1.162 56 G CA 0.087 45.177 45.100 -0.017 0.000 0.777 56 G HN 0.681 nan 8.290 nan 0.000 0.539 57 N N 1.130 119.793 118.700 -0.062 0.000 2.440 57 N HA -0.030 4.704 4.740 -0.009 0.000 0.265 57 N C 0.736 176.208 175.510 -0.064 0.000 1.239 57 N CA -0.141 52.852 53.050 -0.096 0.000 0.909 57 N CB 0.425 38.850 38.487 -0.103 0.000 1.066 57 N HN 0.023 nan 8.380 nan 0.000 0.474 58 N N 3.680 122.348 118.700 -0.053 0.000 2.120 58 N HA -0.188 4.547 4.740 -0.009 0.000 0.188 58 N C 1.618 177.085 175.510 -0.072 0.000 1.024 58 N CA 1.900 54.950 53.050 0.001 0.000 0.852 58 N CB -0.529 37.987 38.487 0.048 0.000 1.003 58 N HN 0.834 nan 8.380 nan 0.000 0.424 59 E N 1.489 121.631 120.200 -0.096 0.000 2.051 59 E HA -0.063 4.282 4.350 -0.009 0.000 0.192 59 E C 2.121 178.621 176.600 -0.165 0.000 0.991 59 E CA 1.223 57.541 56.400 -0.137 0.000 0.799 59 E CB -0.873 28.767 29.700 -0.100 0.000 0.748 59 E HN 0.393 nan 8.360 nan 0.000 0.449 60 I N -0.156 120.337 120.570 -0.129 0.000 2.179 60 I HA -0.217 3.948 4.170 -0.009 0.000 0.242 60 I C 2.937 178.966 176.117 -0.146 0.000 1.088 60 I CA 1.740 62.964 61.300 -0.127 0.000 1.357 60 I CB -0.250 37.688 38.000 -0.104 0.000 1.051 60 I HN 0.230 nan 8.210 nan 0.000 0.409 61 R N 1.543 121.976 120.500 -0.111 0.000 2.096 61 R HA -0.252 4.083 4.340 -0.009 0.000 0.240 61 R C 2.373 178.575 176.300 -0.164 0.000 1.139 61 R CA 1.941 58.000 56.100 -0.069 0.000 0.952 61 R CB -0.195 30.134 30.300 0.047 0.000 0.854 61 R HN 0.230 nan 8.270 nan 0.000 0.436 62 K N 0.229 120.337 120.400 -0.486 0.000 2.026 62 K HA -0.188 4.127 4.320 -0.009 0.000 0.208 62 K C 2.433 178.749 176.600 -0.473 0.000 1.048 62 K CA 2.188 57.848 56.287 -1.046 0.000 0.929 62 K CB -0.146 31.570 32.500 -1.307 0.000 0.713 62 K HN 0.187 nan 8.250 nan 0.000 0.439 63 K N 1.180 121.388 120.400 -0.321 0.000 2.032 63 K HA -0.123 4.192 4.320 -0.009 0.000 0.209 63 K C 1.996 178.471 176.600 -0.210 0.000 1.048 63 K CA 1.908 58.064 56.287 -0.219 0.000 0.927 63 K CB -0.972 31.424 32.500 -0.173 0.000 0.712 63 K HN 0.301 nan 8.250 nan 0.000 0.441 64 I N -1.123 119.300 120.570 -0.246 0.000 2.252 64 I HA -0.163 4.002 4.170 -0.009 0.000 0.245 64 I C 2.564 178.495 176.117 -0.310 0.000 1.102 64 I CA 1.342 62.425 61.300 -0.361 0.000 1.385 64 I CB -0.203 37.491 38.000 -0.510 0.000 1.064 64 I HN 0.492 nan 8.210 nan 0.000 0.414 65 Y N 1.794 121.926 120.300 -0.280 0.000 2.114 65 Y HA -0.376 4.169 4.550 -0.009 0.000 0.282 65 Y C 2.736 178.536 175.900 -0.167 0.000 1.165 65 Y CA 1.951 59.949 58.100 -0.169 0.000 1.148 65 Y CB -0.170 38.328 38.460 0.065 0.000 0.972 65 Y HN 0.169 nan 8.280 nan 0.000 0.504 66 Q N -0.084 119.770 119.800 0.090 0.000 2.061 66 Q HA -0.246 4.089 4.340 -0.009 0.000 0.204 66 Q C 2.585 178.526 176.000 -0.098 0.000 0.984 66 Q CA 2.465 58.282 55.803 0.023 0.000 0.846 66 Q CB -0.375 28.345 28.738 -0.031 0.000 0.902 66 Q HN 0.549 nan 8.270 nan 0.000 0.421 67 K N 1.058 121.354 120.400 -0.174 0.000 2.009 67 K HA -0.168 4.146 4.320 -0.009 0.000 0.210 67 K C 1.780 178.217 176.600 -0.271 0.000 1.049 67 K CA 1.768 57.928 56.287 -0.212 0.000 0.929 67 K CB -1.078 31.257 32.500 -0.274 0.000 0.714 67 K HN 0.126 nan 8.250 nan 0.000 0.440 68 I N 1.248 121.542 120.570 -0.461 0.000 2.226 68 I HA -0.158 4.006 4.170 -0.009 0.000 0.245 68 I C 2.723 178.665 176.117 -0.291 0.000 1.100 68 I CA 1.856 62.811 61.300 -0.575 0.000 1.374 68 I CB -1.125 36.211 38.000 -1.106 0.000 1.057 68 I HN 0.443 nan 8.210 nan 0.000 0.413 69 S N 0.211 115.723 115.700 -0.314 0.000 2.399 69 S HA -0.176 4.289 4.470 -0.009 0.000 0.231 69 S C 1.869 176.418 174.600 -0.084 0.000 1.022 69 S CA 1.269 59.345 58.200 -0.207 0.000 0.983 69 S CB -0.057 63.011 63.200 -0.219 0.000 0.803 69 S HN 0.457 nan 8.310 nan 0.000 0.480 70 E N 0.512 120.670 120.200 -0.071 0.000 2.072 70 E HA -0.057 4.288 4.350 -0.009 0.000 0.190 70 E C 2.162 178.752 176.600 -0.016 0.000 0.982 70 E CA 1.081 57.460 56.400 -0.034 0.000 0.803 70 E CB -0.433 29.247 29.700 -0.032 0.000 0.755 70 E HN 0.772 nan 8.360 nan 0.000 0.453 71 N N 0.236 118.947 118.700 0.018 0.000 2.567 71 N HA 0.050 4.785 4.740 -0.009 0.000 0.195 71 N C 1.376 176.879 175.510 -0.012 0.000 1.242 71 N CA 0.849 53.950 53.050 0.085 0.000 0.884 71 N CB -0.340 38.315 38.487 0.279 0.000 1.007 71 N HN 0.288 nan 8.380 nan 0.000 0.450 72 G N -1.402 107.363 108.800 -0.058 0.000 2.213 72 G HA2 -0.163 3.791 3.960 -0.009 0.000 0.236 72 G HA3 -0.163 3.791 3.960 -0.009 0.000 0.236 72 G C 0.074 174.857 174.900 -0.196 0.000 0.991 72 G CA 0.015 45.015 45.100 -0.167 0.000 0.629 72 G HN 0.524 nan 8.290 nan 0.000 0.517 73 F N 1.676 121.566 119.950 -0.100 0.000 2.459 73 F HA 0.470 4.992 4.527 -0.009 0.000 0.346 73 F C 1.070 176.835 175.800 -0.057 0.000 1.128 73 F CA -0.004 57.960 58.000 -0.059 0.000 1.268 73 F CB 0.866 39.772 39.000 -0.157 0.000 1.161 73 F HN -0.063 nan 8.300 nan 0.000 0.583 74 K N 4.362 124.895 120.400 0.222 0.000 2.276 74 K HA 0.372 4.687 4.320 -0.009 0.000 0.285 74 K C -0.867 175.855 176.600 0.204 0.000 1.062 74 K CA -0.248 56.135 56.287 0.161 0.000 0.918 74 K CB 0.318 32.917 32.500 0.165 0.000 1.055 74 K HN 0.614 nan 8.250 nan 0.000 0.477 75 I N 6.574 127.198 120.570 0.090 0.000 2.307 75 I HA 0.079 4.244 4.170 -0.009 0.000 0.287 75 I C 0.510 176.748 176.117 0.202 0.000 1.054 75 I CA -1.006 60.358 61.300 0.108 0.000 1.218 75 I CB 1.005 38.885 38.000 -0.200 0.000 1.398 75 I HN 0.357 nan 8.210 nan 0.000 0.475 76 V N 3.423 123.511 119.914 0.290 0.000 3.264 76 V HA 0.387 4.502 4.120 -0.009 0.000 0.304 76 V C 0.321 176.633 176.094 0.364 0.000 1.086 76 V CA -0.697 61.773 62.300 0.283 0.000 1.090 76 V CB 0.633 32.619 31.823 0.271 0.000 1.112 76 V HN 0.589 nan 8.190 nan 0.000 0.472 77 N N 1.603 120.459 118.700 0.259 0.000 2.518 77 N HA 0.517 5.252 4.740 -0.009 0.000 0.283 77 N C -0.796 174.766 175.510 0.087 0.000 1.119 77 N CA -0.280 52.913 53.050 0.239 0.000 0.983 77 N CB 1.322 39.901 38.487 0.152 0.000 1.139 77 N HN 0.686 nan 8.380 nan 0.000 0.465 78 L N 2.918 124.077 121.223 -0.107 0.000 2.280 78 L HA 0.528 4.863 4.340 -0.009 0.000 0.287 78 L C -0.292 176.512 176.870 -0.110 0.000 1.023 78 L CA -0.385 54.302 54.840 -0.255 0.000 0.819 78 L CB 0.736 42.366 42.059 -0.716 0.000 1.212 78 L HN 0.334 nan 8.230 nan 0.000 0.420 79 I N 2.805 123.351 120.570 -0.040 0.000 2.468 79 I HA 0.237 4.401 4.170 -0.009 0.000 0.284 79 I C 0.044 176.159 176.117 -0.002 0.000 1.038 79 I CA -0.620 60.680 61.300 0.001 0.000 1.083 79 I CB 1.548 39.557 38.000 0.015 0.000 1.223 79 I HN 0.568 nan 8.210 nan 0.000 0.443 80 H N 6.425 125.458 119.070 -0.061 0.000 2.897 80 H HA 0.096 4.648 4.556 -0.008 0.000 0.347 80 H C 0.659 175.947 175.328 -0.067 0.000 1.068 80 H CA 0.896 56.898 56.048 -0.077 0.000 1.426 80 H CB 1.341 31.037 29.762 -0.109 0.000 1.410 80 H HN 0.593 nan 8.280 nan 0.000 0.597 81 K N 1.888 122.006 120.400 -0.470 0.000 2.281 81 K HA -0.117 4.197 4.320 -0.009 0.000 0.203 81 K C 1.872 178.450 176.600 -0.037 0.000 1.046 81 K CA 1.428 57.582 56.287 -0.223 0.000 0.938 81 K CB 0.159 32.493 32.500 -0.277 0.000 0.737 81 K HN 0.532 nan 8.250 nan 0.000 0.458 82 S N 0.126 115.902 115.700 0.127 0.000 2.562 82 S HA 0.145 4.609 4.470 -0.009 0.000 0.221 82 S C 0.763 175.436 174.600 0.121 0.000 0.975 82 S CA -0.269 58.002 58.200 0.119 0.000 0.918 82 S CB 0.071 63.212 63.200 -0.098 0.000 0.772 82 S HN 0.194 nan 8.310 nan 0.000 0.531 83 A N 1.672 124.556 122.820 0.107 0.000 2.477 83 A HA 0.570 4.884 4.320 -0.009 0.000 0.246 83 A C -0.104 177.530 177.584 0.084 0.000 1.078 83 A CA -0.295 51.797 52.037 0.093 0.000 0.770 83 A CB 0.005 19.049 19.000 0.073 0.000 1.011 83 A HN 0.598 nan 8.150 nan 0.000 0.494 84 L N 3.414 124.690 121.223 0.088 0.000 2.298 84 L HA 0.466 4.801 4.340 -0.009 0.000 0.284 84 L C -0.771 176.133 176.870 0.057 0.000 1.013 84 L CA -0.050 54.832 54.840 0.071 0.000 0.824 84 L CB 1.029 43.134 42.059 0.077 0.000 1.221 84 L HN 0.588 nan 8.230 nan 0.000 0.418 85 I N 2.223 122.821 120.570 0.046 0.000 2.410 85 I HA 0.185 4.350 4.170 -0.009 0.000 0.286 85 I C 0.466 176.604 176.117 0.035 0.000 1.009 85 I CA -0.353 60.970 61.300 0.040 0.000 1.111 85 I CB 2.043 40.064 38.000 0.036 0.000 1.262 85 I HN 0.502 nan 8.210 nan 0.000 0.443 86 S N 7.931 123.652 115.700 0.036 0.000 2.558 86 S HA 0.114 4.579 4.470 -0.009 0.000 0.293 86 S C -1.002 173.614 174.600 0.027 0.000 1.292 86 S CA -0.823 57.396 58.200 0.032 0.000 1.063 86 S CB 0.658 63.880 63.200 0.037 0.000 0.831 86 S HN 0.494 nan 8.310 nan 0.000 0.499 87 P HA -0.074 nan 4.420 nan 0.000 0.221 87 P C 1.016 178.328 177.300 0.019 0.000 1.145 87 P CA 1.090 64.201 63.100 0.018 0.000 0.795 87 P CB -0.194 31.515 31.700 0.015 0.000 0.775 88 S N -1.911 113.801 115.700 0.021 0.000 2.556 88 S HA 0.369 4.834 4.470 -0.009 0.000 0.216 88 S C 1.087 175.702 174.600 0.025 0.000 0.970 88 S CA -0.251 57.962 58.200 0.021 0.000 0.912 88 S CB -0.535 62.676 63.200 0.020 0.000 0.790 88 S HN 0.153 nan 8.310 nan 0.000 0.504 89 A N 1.487 124.324 122.820 0.027 0.000 2.366 89 A HA 0.648 4.963 4.320 -0.009 0.000 0.249 89 A C -0.126 177.472 177.584 0.023 0.000 1.084 89 A CA -0.391 51.663 52.037 0.028 0.000 0.794 89 A CB -0.069 18.950 19.000 0.031 0.000 1.034 89 A HN 0.551 nan 8.150 nan 0.000 0.491 90 I N 1.333 121.915 120.570 0.020 0.000 2.382 90 I HA 0.358 4.522 4.170 -0.009 0.000 0.286 90 I C -0.909 175.218 176.117 0.016 0.000 1.002 90 I CA -0.453 60.858 61.300 0.017 0.000 1.135 90 I CB 1.924 39.932 38.000 0.014 0.000 1.288 90 I HN 0.235 nan 8.210 nan 0.000 0.448 91 V N 4.952 124.877 119.914 0.019 0.000 2.407 91 V HA 0.392 4.507 4.120 -0.009 0.000 0.291 91 V C 0.578 176.685 176.094 0.022 0.000 1.018 91 V CA -0.720 61.592 62.300 0.020 0.000 0.842 91 V CB 1.351 33.191 31.823 0.028 0.000 0.996 91 V HN 0.858 nan 8.190 nan 0.000 0.426 92 E N 3.169 123.376 120.200 0.012 0.000 2.558 92 E HA 0.393 4.738 4.350 -0.009 0.000 0.255 92 E C 0.423 177.047 176.600 0.040 0.000 0.968 92 E CA 0.522 56.933 56.400 0.017 0.000 0.939 92 E CB -0.009 29.688 29.700 -0.006 0.000 0.921 92 E HN 1.099 nan 8.360 nan 0.000 0.477 93 E N 2.987 123.216 120.200 0.048 0.000 2.366 93 E HA 0.326 4.671 4.350 -0.009 0.000 0.266 93 E C 0.521 177.173 176.600 0.086 0.000 1.051 93 E CA -0.096 56.342 56.400 0.063 0.000 0.884 93 E CB 0.075 29.807 29.700 0.054 0.000 1.006 93 E HN 0.708 nan 8.360 nan 0.000 0.417 94 N N -0.490 118.274 118.700 0.108 0.000 2.669 94 N HA -0.155 4.579 4.740 -0.009 0.000 0.266 94 N C -0.025 175.582 175.510 0.162 0.000 1.024 94 N CA 1.094 54.226 53.050 0.136 0.000 0.766 94 N CB -1.125 37.432 38.487 0.116 0.000 0.898 94 N HN 1.146 nan 8.380 nan 0.000 0.548 95 A N -0.778 122.153 122.820 0.184 0.000 2.568 95 A HA 0.604 4.918 4.320 -0.009 0.000 0.287 95 A C 1.351 179.087 177.584 0.253 0.000 0.967 95 A CA 0.609 52.777 52.037 0.218 0.000 1.004 95 A CB -0.017 19.026 19.000 0.073 0.000 1.233 95 A HN 1.115 nan 8.150 nan 0.000 0.513 96 G N 0.298 109.280 108.800 0.303 0.000 2.283 96 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.280 96 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.280 96 G C 0.082 175.102 174.900 0.199 0.000 1.029 96 G CA 0.696 45.937 45.100 0.234 0.000 0.840 96 G HN 0.614 nan 8.290 nan 0.000 0.505 97 I N -0.225 120.509 120.570 0.274 0.000 2.395 97 I HA 0.412 4.577 4.170 -0.009 0.000 0.289 97 I C 0.438 176.770 176.117 0.357 0.000 1.023 97 I CA -0.907 60.516 61.300 0.205 0.000 1.350 97 I CB 1.335 39.391 38.000 0.092 0.000 1.409 97 I HN 0.105 nan 8.210 nan 0.000 0.507 98 L N 8.615 130.030 121.223 0.321 0.000 2.282 98 L HA 0.551 4.886 4.340 -0.009 0.000 0.288 98 L C -0.687 176.240 176.870 0.095 0.000 1.033 98 L CA 0.062 55.028 54.840 0.210 0.000 0.807 98 L CB 0.785 43.005 42.059 0.268 0.000 1.209 98 L HN 0.380 nan 8.230 nan 0.000 0.423 99 I N 6.245 126.845 120.570 0.050 0.000 2.420 99 I HA 0.297 4.462 4.170 -0.009 0.000 0.282 99 I C -0.147 175.994 176.117 0.040 0.000 1.019 99 I CA -0.506 60.824 61.300 0.049 0.000 1.130 99 I CB 1.405 39.436 38.000 0.051 0.000 1.262 99 I HN 0.532 nan 8.210 nan 0.000 0.454 100 M N 6.186 125.804 119.600 0.030 0.000 2.114 100 M HA 0.402 4.877 4.480 -0.009 0.000 0.293 100 M C -2.287 173.973 176.300 -0.067 0.000 1.201 100 M CA -2.055 53.238 55.300 -0.013 0.000 1.107 100 M CB -0.345 32.251 32.600 -0.006 0.000 1.405 100 M HN 0.081 nan 8.290 nan 0.000 0.486 101 P HA -0.019 nan 4.420 nan 0.000 0.267 101 P C -0.747 176.440 177.300 -0.188 0.000 1.200 101 P CA 0.379 63.187 63.100 -0.486 0.000 0.772 101 P CB 0.039 31.247 31.700 -0.820 0.000 0.855 102 Y N -1.626 118.663 120.300 -0.018 0.000 4.604 102 Y HA -0.198 4.352 4.550 0.000 0.000 0.230 102 Y C 0.537 176.445 175.900 0.014 0.000 1.066 102 Y CA -0.083 58.020 58.100 0.004 0.000 1.990 102 Y CB -2.626 35.827 38.460 -0.011 0.000 1.619 102 Y HN 0.057 nan 8.280 nan 0.000 0.649 103 V N 0.856 120.850 119.914 0.133 0.000 2.740 103 V HA 0.268 4.383 4.120 -0.009 0.000 0.303 103 V C 0.670 176.823 176.094 0.098 0.000 1.054 103 V CA -0.475 61.884 62.300 0.098 0.000 1.106 103 V CB 1.425 33.291 31.823 0.072 0.000 0.957 103 V HN -0.003 nan 8.190 nan 0.000 0.486 104 V N 6.431 126.392 119.914 0.078 0.000 2.487 104 V HA 0.523 4.638 4.120 -0.009 0.000 0.298 104 V C -0.288 175.838 176.094 0.053 0.000 1.028 104 V CA -0.423 61.917 62.300 0.067 0.000 0.860 104 V CB 1.769 33.628 31.823 0.060 0.000 0.991 104 V HN 0.656 nan 8.190 nan 0.000 0.427 105 I N 4.754 125.354 120.570 0.050 0.000 2.411 105 I HA 0.453 4.618 4.170 -0.009 0.000 0.284 105 I C -0.150 175.996 176.117 0.047 0.000 1.012 105 I CA -0.393 60.932 61.300 0.043 0.000 1.119 105 I CB 1.600 39.624 38.000 0.039 0.000 1.261 105 I HN 0.543 nan 8.210 nan 0.000 0.448 106 N N 3.241 121.973 118.700 0.053 0.000 2.476 106 N HA 0.523 5.258 4.740 -0.009 0.000 0.287 106 N C 0.005 175.563 175.510 0.081 0.000 1.262 106 N CA -0.541 52.553 53.050 0.073 0.000 0.980 106 N CB 0.900 39.449 38.487 0.104 0.000 1.163 106 N HN 0.639 nan 8.380 nan 0.000 0.592 107 A N -0.081 122.795 122.820 0.093 0.000 2.567 107 A HA 0.339 4.654 4.320 -0.009 0.000 0.240 107 A C 1.184 178.818 177.584 0.083 0.000 1.053 107 A CA 0.983 53.063 52.037 0.072 0.000 0.755 107 A CB -1.041 17.987 19.000 0.047 0.000 0.978 107 A HN 0.955 nan 8.150 nan 0.000 0.507 108 K N -0.557 119.875 120.400 0.054 0.000 3.426 108 K HA 0.009 4.324 4.320 -0.009 0.000 0.315 108 K C 0.829 177.453 176.600 0.041 0.000 1.293 108 K CA 2.156 58.471 56.287 0.046 0.000 0.955 108 K CB -2.742 29.788 32.500 0.050 0.000 1.238 108 K HN 2.653 nan 8.250 nan 0.000 0.441 109 A N 0.173 123.017 122.820 0.040 0.000 2.425 109 A HA 0.574 4.889 4.320 -0.009 0.000 0.242 109 A C 0.358 177.952 177.584 0.017 0.000 1.077 109 A CA 0.773 52.823 52.037 0.022 0.000 0.781 109 A CB 0.406 19.417 19.000 0.018 0.000 1.020 109 A HN 0.814 nan 8.150 nan 0.000 0.494 110 K N 1.848 122.253 120.400 0.009 0.000 2.376 110 K HA 0.533 4.847 4.320 -0.009 0.000 0.257 110 K C -1.451 175.149 176.600 -0.001 0.000 0.939 110 K CA -0.596 55.694 56.287 0.005 0.000 0.809 110 K CB 0.835 33.336 32.500 0.003 0.000 1.121 110 K HN 0.526 nan 8.250 nan 0.000 0.425 111 I N 3.852 124.421 120.570 -0.003 0.000 2.355 111 I HA 0.283 4.448 4.170 -0.009 0.000 0.288 111 I C 0.249 176.346 176.117 -0.033 0.000 0.999 111 I CA -0.532 60.761 61.300 -0.012 0.000 1.163 111 I CB 1.276 39.277 38.000 0.001 0.000 1.316 111 I HN 0.740 nan 8.210 nan 0.000 0.454 112 E N 4.373 124.536 120.200 -0.061 0.000 2.292 112 E HA 0.270 4.614 4.350 -0.009 0.000 0.258 112 E C -0.037 176.446 176.600 -0.194 0.000 1.115 112 E CA -0.940 55.398 56.400 -0.103 0.000 0.929 112 E CB 1.299 30.942 29.700 -0.096 0.000 1.161 112 E HN 0.465 nan 8.360 nan 0.000 0.453 113 K N -0.505 119.729 120.400 -0.277 0.000 2.485 113 K HA 0.101 4.416 4.320 -0.009 0.000 0.277 113 K C 0.707 176.761 176.600 -0.909 0.000 0.990 113 K CA 0.525 56.535 56.287 -0.461 0.000 0.994 113 K CB 0.225 32.447 32.500 -0.464 0.000 0.906 113 K HN 0.663 nan 8.250 nan 0.000 0.488 114 G N 1.052 109.367 108.800 -0.808 0.000 2.168 114 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.263 114 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.263 114 G C 0.108 174.741 174.900 -0.447 0.000 0.977 114 G CA 0.157 44.707 45.100 -0.917 0.000 0.659 114 G HN 0.533 nan 8.290 nan 0.000 0.533 115 V N 1.029 120.771 119.914 -0.287 0.000 2.843 115 V HA 0.378 4.493 4.120 -0.009 0.000 0.305 115 V C 1.074 177.162 176.094 -0.010 0.000 1.065 115 V CA 0.252 62.495 62.300 -0.096 0.000 1.116 115 V CB 1.385 33.174 31.823 -0.057 0.000 0.968 115 V HN 0.309 nan 8.190 nan 0.000 0.487 116 I N 5.438 126.019 120.570 0.019 0.000 2.339 116 I HA 0.372 4.536 4.170 -0.009 0.000 0.290 116 I C -0.495 175.675 176.117 0.087 0.000 0.994 116 I CA -0.270 61.036 61.300 0.011 0.000 1.191 116 I CB 1.232 39.100 38.000 -0.219 0.000 1.343 116 I HN 0.343 nan 8.210 nan 0.000 0.458 117 L N 6.616 127.890 121.223 0.085 0.000 2.277 117 L HA 0.414 4.748 4.340 -0.009 0.000 0.284 117 L C 0.206 177.137 176.870 0.101 0.000 1.028 117 L CA -0.400 54.501 54.840 0.103 0.000 0.835 117 L CB 0.517 42.621 42.059 0.075 0.000 1.215 117 L HN 0.598 nan 8.230 nan 0.000 0.425 118 N N 0.932 119.719 118.700 0.145 0.000 2.364 118 N HA 0.210 4.944 4.740 -0.009 0.000 0.264 118 N C -0.199 175.367 175.510 0.092 0.000 1.263 118 N CA -0.273 52.856 53.050 0.132 0.000 0.959 118 N CB 1.062 39.687 38.487 0.230 0.000 1.204 118 N HN 0.393 nan 8.380 nan 0.000 0.550 119 T N 1.441 116.038 114.554 0.072 0.000 2.849 119 T HA -0.031 4.314 4.350 -0.009 0.000 0.289 119 T C 0.675 175.418 174.700 0.072 0.000 1.010 119 T CA 0.653 62.783 62.100 0.049 0.000 1.161 119 T CB -0.191 68.698 68.868 0.035 0.000 0.989 119 T HN 0.538 nan 8.240 nan 0.000 0.523 120 S N 0.945 116.700 115.700 0.091 0.000 3.380 120 S HA -0.202 4.262 4.470 -0.009 0.000 0.300 120 S C 0.844 175.486 174.600 0.070 0.000 1.255 120 S CA 0.811 59.073 58.200 0.103 0.000 0.963 120 S CB -1.854 61.402 63.200 0.094 0.000 1.106 120 S HN 1.148 nan 8.310 nan 0.000 0.629 121 S N -0.035 115.706 115.700 0.068 0.000 2.593 121 S HA 0.615 5.080 4.470 -0.009 0.000 0.269 121 S C 0.075 174.704 174.600 0.049 0.000 1.334 121 S CA -0.527 57.705 58.200 0.054 0.000 1.015 121 S CB 1.478 64.716 63.200 0.064 0.000 0.912 121 S HN 0.408 nan 8.310 nan 0.000 0.541 122 V N 2.208 122.142 119.914 0.033 0.000 2.638 122 V HA 0.429 4.544 4.120 -0.009 0.000 0.306 122 V C -0.878 175.224 176.094 0.015 0.000 1.052 122 V CA -0.784 61.532 62.300 0.027 0.000 0.885 122 V CB 1.629 33.464 31.823 0.020 0.000 0.999 122 V HN 0.814 nan 8.190 nan 0.000 0.424 123 I N 3.857 124.437 120.570 0.017 0.000 2.390 123 I HA 0.468 4.633 4.170 -0.009 0.000 0.283 123 I C 0.465 176.578 176.117 -0.008 0.000 1.016 123 I CA -0.598 60.702 61.300 0.001 0.000 1.151 123 I CB 1.218 39.225 38.000 0.012 0.000 1.293 123 I HN 0.581 nan 8.210 nan 0.000 0.458 124 E N 3.686 123.857 120.200 -0.047 0.000 2.376 124 E HA 0.104 4.449 4.350 -0.009 0.000 0.254 124 E C -0.109 176.427 176.600 -0.107 0.000 1.213 124 E CA -0.364 55.990 56.400 -0.076 0.000 0.945 124 E CB 0.527 30.134 29.700 -0.156 0.000 1.057 124 E HN 0.573 nan 8.360 nan 0.000 0.479 125 H N -0.350 118.724 119.070 0.005 0.000 3.064 125 H HA 0.032 4.581 4.556 -0.013 0.000 0.329 125 H C 0.014 175.344 175.328 0.003 0.000 1.020 125 H CA 0.772 56.823 56.048 0.005 0.000 1.402 125 H CB 0.043 29.807 29.762 0.004 0.000 1.379 125 H HN 0.535 nan 8.280 nan 0.000 0.594 126 E N -0.843 119.395 120.200 0.063 0.000 3.628 126 E HA -0.268 4.077 4.350 -0.009 0.000 0.309 126 E C -0.371 176.216 176.600 -0.021 0.000 0.839 126 E CA 0.602 57.024 56.400 0.037 0.000 1.123 126 E CB -1.824 27.933 29.700 0.095 0.000 1.568 126 E HN 0.650 nan 8.360 nan 0.000 0.440 127 C N 0.385 119.655 119.300 -0.050 0.000 2.700 127 C HA 0.314 4.769 4.460 -0.009 0.000 0.397 127 C C 0.966 175.944 174.990 -0.019 0.000 1.301 127 C CA -0.451 58.540 59.018 -0.045 0.000 2.219 127 C CB 0.370 28.080 27.740 -0.050 0.000 2.699 127 C HN 0.188 nan 8.230 nan 0.000 0.669 128 V N 4.072 123.976 119.914 -0.017 0.000 2.483 128 V HA 0.389 4.504 4.120 -0.009 0.000 0.297 128 V C -0.401 175.689 176.094 -0.007 0.000 1.027 128 V CA -0.262 62.032 62.300 -0.009 0.000 0.855 128 V CB 1.340 33.159 31.823 -0.006 0.000 0.995 128 V HN 0.576 nan 8.190 nan 0.000 0.424 129 I N 4.426 124.993 120.570 -0.005 0.000 2.330 129 I HA 0.421 4.586 4.170 -0.009 0.000 0.286 129 I C 1.019 177.132 176.117 -0.007 0.000 1.025 129 I CA -0.056 61.245 61.300 0.001 0.000 1.197 129 I CB 1.072 39.076 38.000 0.008 0.000 1.358 129 I HN 0.684 nan 8.210 nan 0.000 0.467 130 G N 5.486 114.289 108.800 0.004 0.000 2.544 130 G HA2 0.210 4.165 3.960 -0.009 0.000 0.242 130 G HA3 0.210 4.165 3.960 -0.009 0.000 0.242 130 G C 0.237 175.128 174.900 -0.015 0.000 1.247 130 G CA -0.467 44.634 45.100 0.002 0.000 0.840 130 G HN 0.771 nan 8.290 nan 0.000 0.578 131 E N -0.113 120.062 120.200 -0.040 0.000 2.481 131 E HA 0.010 4.355 4.350 -0.009 0.000 0.263 131 E C -0.613 175.984 176.600 -0.005 0.000 0.992 131 E CA -0.343 55.971 56.400 -0.143 0.000 0.938 131 E CB -0.015 29.618 29.700 -0.112 0.000 0.933 131 E HN 0.461 nan 8.360 nan 0.000 0.453 132 F N 0.052 119.951 119.950 -0.085 0.000 3.100 132 F HA -0.272 4.250 4.527 -0.008 0.000 0.284 132 F C 0.211 176.012 175.800 0.002 0.000 0.875 132 F CA 1.058 59.016 58.000 -0.070 0.000 1.039 132 F CB -2.118 36.819 39.000 -0.105 0.000 1.111 132 F HN 0.342 nan 8.300 nan 0.000 0.575 133 S N -1.346 114.420 115.700 0.110 0.000 2.632 133 S HA 0.367 4.832 4.470 -0.009 0.000 0.271 133 S C -0.137 174.595 174.600 0.219 0.000 1.260 133 S CA -0.401 57.896 58.200 0.161 0.000 1.010 133 S CB 1.224 64.495 63.200 0.118 0.000 0.965 133 S HN 0.474 nan 8.310 nan 0.000 0.534 134 H N 0.647 119.826 119.070 0.181 0.000 2.800 134 H HA 0.507 5.058 4.556 -0.009 0.000 0.322 134 H C -1.552 173.920 175.328 0.240 0.000 0.979 134 H CA -0.724 55.462 56.048 0.231 0.000 1.277 134 H CB 0.540 30.478 29.762 0.294 0.000 1.484 134 H HN 0.304 nan 8.280 nan 0.000 0.512 135 V N 5.103 125.264 119.914 0.412 0.000 2.334 135 V HA 0.126 4.241 4.120 -0.009 0.000 0.267 135 V C 0.504 176.758 176.094 0.267 0.000 1.040 135 V CA -0.290 62.135 62.300 0.209 0.000 0.866 135 V CB 0.742 32.640 31.823 0.125 0.000 1.019 135 V HN 0.773 nan 8.190 nan 0.000 0.468 136 S N 3.361 119.100 115.700 0.066 0.000 2.640 136 S HA 0.349 4.814 4.470 -0.009 0.000 0.262 136 S C 0.310 174.964 174.600 0.090 0.000 1.232 136 S CA -0.513 57.731 58.200 0.075 0.000 0.988 136 S CB 1.196 64.308 63.200 -0.147 0.000 1.034 136 S HN 0.487 nan 8.310 nan 0.000 0.569 137 V N 1.794 121.767 119.914 0.098 0.000 2.509 137 V HA 0.280 4.395 4.120 -0.009 0.000 0.297 137 V C 1.483 177.598 176.094 0.035 0.000 1.014 137 V CA 1.332 63.677 62.300 0.074 0.000 1.127 137 V CB -0.331 31.536 31.823 0.073 0.000 0.925 137 V HN 1.220 nan 8.190 nan 0.000 0.480 138 G N 3.945 112.768 108.800 0.037 0.000 2.168 138 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.263 138 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.263 138 G C 0.449 175.351 174.900 0.003 0.000 0.977 138 G CA 0.261 45.373 45.100 0.020 0.000 0.659 138 G HN 1.565 nan 8.290 nan 0.000 0.533 139 A N -0.153 122.665 122.820 -0.002 0.000 2.425 139 A HA 0.644 4.959 4.320 -0.009 0.000 0.249 139 A C 0.482 178.060 177.584 -0.009 0.000 1.084 139 A CA 0.464 52.487 52.037 -0.024 0.000 0.781 139 A CB 0.433 19.405 19.000 -0.046 0.000 1.019 139 A HN 0.452 nan 8.150 nan 0.000 0.490 140 K N 1.338 121.726 120.400 -0.020 0.000 2.471 140 K HA 0.443 4.757 4.320 -0.009 0.000 0.252 140 K C -1.687 174.896 176.600 -0.028 0.000 0.938 140 K CA -0.425 55.852 56.287 -0.016 0.000 0.796 140 K CB 1.996 34.488 32.500 -0.013 0.000 1.161 140 K HN 0.633 nan 8.250 nan 0.000 0.425 141 C N 2.733 122.015 119.300 -0.029 0.000 2.303 141 C HA 0.597 5.052 4.460 -0.009 0.000 0.326 141 C C 0.959 175.911 174.990 -0.064 0.000 1.285 141 C CA -0.543 58.447 59.018 -0.046 0.000 1.675 141 C CB 0.233 27.948 27.740 -0.042 0.000 2.289 141 C HN 0.948 nan 8.230 nan 0.000 0.512 142 A N 3.011 125.786 122.820 -0.074 0.000 2.251 142 A HA 0.662 4.977 4.320 -0.009 0.000 0.278 142 A C 0.824 178.300 177.584 -0.181 0.000 1.206 142 A CA 0.234 52.212 52.037 -0.098 0.000 0.822 142 A CB -0.329 18.630 19.000 -0.069 0.000 1.187 142 A HN 1.140 nan 8.150 nan 0.000 0.504 143 G N -1.144 107.482 108.800 -0.290 0.000 2.491 143 G HA2 0.333 4.287 3.960 -0.009 0.000 0.238 143 G HA3 0.333 4.287 3.960 -0.009 0.000 0.238 143 G C 0.410 175.140 174.900 -0.284 0.000 1.277 143 G CA 0.782 45.529 45.100 -0.589 0.000 0.851 143 G HN 1.470 nan 8.290 nan 0.000 0.573 144 N N -0.667 117.891 118.700 -0.237 0.000 2.747 144 N HA -0.206 4.528 4.740 -0.009 0.000 0.249 144 N C -0.072 175.394 175.510 -0.074 0.000 1.107 144 N CA 0.887 53.880 53.050 -0.095 0.000 0.707 144 N CB -1.139 37.325 38.487 -0.039 0.000 1.054 144 N HN 0.382 nan 8.380 nan 0.000 0.555 145 V N 0.166 120.028 119.914 -0.086 0.000 2.546 145 V HA 0.650 4.765 4.120 -0.009 0.000 0.284 145 V C 0.875 176.941 176.094 -0.046 0.000 1.050 145 V CA 0.302 62.563 62.300 -0.064 0.000 0.981 145 V CB 1.301 33.083 31.823 -0.069 0.000 0.990 145 V HN 0.374 nan 8.190 nan 0.000 0.474 146 K N 5.382 125.760 120.400 -0.037 0.000 2.367 146 K HA 0.666 4.981 4.320 -0.009 0.000 0.263 146 K C -0.900 175.688 176.600 -0.019 0.000 1.000 146 K CA -0.533 55.740 56.287 -0.023 0.000 0.891 146 K CB 1.021 33.510 32.500 -0.018 0.000 1.117 146 K HN 0.532 nan 8.250 nan 0.000 0.443 147 I N 3.220 123.785 120.570 -0.009 0.000 2.321 147 I HA 0.365 4.530 4.170 -0.009 0.000 0.291 147 I C 1.183 177.311 176.117 0.019 0.000 0.998 147 I CA -1.078 60.225 61.300 0.005 0.000 1.227 147 I CB 0.890 38.898 38.000 0.014 0.000 1.368 147 I HN 0.798 nan 8.210 nan 0.000 0.466 148 G N 6.061 114.878 108.800 0.028 0.000 2.684 148 G HA2 0.150 4.105 3.960 -0.009 0.000 0.255 148 G HA3 0.150 4.105 3.960 -0.009 0.000 0.255 148 G C 0.066 174.997 174.900 0.052 0.000 1.219 148 G CA -0.596 44.526 45.100 0.037 0.000 0.901 148 G HN 0.581 nan 8.290 nan 0.000 0.548 149 K N 0.908 121.340 120.400 0.054 0.000 2.469 149 K HA -0.021 4.294 4.320 -0.009 0.000 0.274 149 K C 0.292 176.947 176.600 0.092 0.000 0.983 149 K CA 0.361 56.692 56.287 0.075 0.000 0.974 149 K CB 0.229 32.772 32.500 0.072 0.000 0.913 149 K HN 0.579 nan 8.250 nan 0.000 0.493 150 N N -0.972 117.803 118.700 0.125 0.000 2.708 150 N HA -0.198 4.537 4.740 -0.009 0.000 0.251 150 N C -0.491 175.099 175.510 0.134 0.000 1.123 150 N CA 0.738 53.863 53.050 0.126 0.000 0.739 150 N CB -2.295 36.238 38.487 0.076 0.000 1.113 150 N HN 0.423 nan 8.380 nan 0.000 0.561 151 C N 0.492 119.878 119.300 0.145 0.000 2.595 151 C HA 0.544 4.999 4.460 -0.009 0.000 0.384 151 C C 0.754 175.903 174.990 0.265 0.000 1.289 151 C CA -0.443 58.677 59.018 0.170 0.000 2.372 151 C CB -0.010 27.805 27.740 0.125 0.000 2.593 151 C HN 0.353 nan 8.230 nan 0.000 0.639 152 F N 2.729 122.710 119.950 0.051 0.000 2.539 152 F HA 0.616 5.141 4.527 -0.004 0.000 0.328 152 F C -0.987 174.803 175.800 -0.017 0.000 1.148 152 F CA -1.305 56.700 58.000 0.008 0.000 0.940 152 F CB 0.522 39.515 39.000 -0.012 0.000 1.194 152 F HN 0.369 nan 8.300 nan 0.000 0.438 153 L N 6.524 127.569 121.223 -0.296 0.000 2.280 153 L HA 0.565 4.900 4.340 -0.009 0.000 0.287 153 L C 0.886 177.349 176.870 -0.678 0.000 1.023 153 L CA -0.932 53.682 54.840 -0.377 0.000 0.819 153 L CB 1.124 43.094 42.059 -0.148 0.000 1.212 153 L HN 0.775 nan 8.230 nan 0.000 0.420 154 G N 2.817 111.190 108.800 -0.712 0.000 2.667 154 G HA2 0.241 4.195 3.960 -0.009 0.000 0.250 154 G HA3 0.241 4.195 3.960 -0.009 0.000 0.250 154 G C -0.056 174.650 174.900 -0.323 0.000 1.212 154 G CA -0.629 44.067 45.100 -0.674 0.000 0.874 154 G HN 0.661 nan 8.290 nan 0.000 0.561 155 I N 0.298 120.746 120.570 -0.203 0.000 2.826 155 I HA -0.144 4.021 4.170 -0.009 0.000 0.295 155 I C 0.630 176.702 176.117 -0.074 0.000 1.213 155 I CA 0.339 61.586 61.300 -0.088 0.000 1.436 155 I CB 0.219 38.202 38.000 -0.030 0.000 1.348 155 I HN 0.639 nan 8.210 nan 0.000 0.570 156 N N 3.370 122.040 118.700 -0.049 0.000 2.708 156 N HA -0.197 4.537 4.740 -0.009 0.000 0.251 156 N C -0.153 175.327 175.510 -0.050 0.000 1.123 156 N CA 1.118 54.145 53.050 -0.038 0.000 0.739 156 N CB -1.074 37.398 38.487 -0.025 0.000 1.113 156 N HN 0.811 nan 8.380 nan 0.000 0.561 157 S N -0.835 114.821 115.700 -0.075 0.000 2.645 157 S HA 0.741 5.206 4.470 -0.009 0.000 0.266 157 S C 0.764 175.328 174.600 -0.059 0.000 1.258 157 S CA -0.054 58.100 58.200 -0.075 0.000 0.990 157 S CB 2.510 65.643 63.200 -0.112 0.000 0.967 157 S HN 0.652 nan 8.310 nan 0.000 0.556 158 C N -0.788 118.480 119.300 -0.053 0.000 3.173 158 C HA 0.870 5.325 4.460 -0.009 0.000 0.310 158 C C -1.007 173.950 174.990 -0.054 0.000 1.306 158 C CA -0.787 58.202 59.018 -0.047 0.000 1.426 158 C CB 0.551 28.269 27.740 -0.037 0.000 1.800 158 C HN 0.773 nan 8.230 nan 0.000 0.470 159 V N 2.456 122.337 119.914 -0.055 0.000 2.531 159 V HA 0.489 4.604 4.120 -0.009 0.000 0.301 159 V C -0.147 175.911 176.094 -0.059 0.000 1.034 159 V CA -0.281 61.980 62.300 -0.064 0.000 0.865 159 V CB 1.305 33.086 31.823 -0.070 0.000 0.995 159 V HN 0.874 nan 8.190 nan 0.000 0.424 160 L N 6.997 128.185 121.223 -0.058 0.000 2.476 160 L HA 0.358 4.693 4.340 -0.009 0.000 0.264 160 L C -2.017 174.821 176.870 -0.054 0.000 1.224 160 L CA -0.958 53.852 54.840 -0.049 0.000 0.821 160 L CB -0.107 41.927 42.059 -0.043 0.000 1.101 160 L HN 0.427 nan 8.230 nan 0.000 0.488 161 P HA 0.118 nan 4.420 nan 0.000 0.269 161 P C -0.363 176.909 177.300 -0.046 0.000 1.215 161 P CA 0.107 63.175 63.100 -0.054 0.000 0.780 161 P CB 0.189 31.869 31.700 -0.032 0.000 0.898 162 N N -2.001 116.669 118.700 -0.050 0.000 2.878 162 N HA -0.168 4.566 4.740 -0.009 0.000 0.247 162 N C -0.603 174.882 175.510 -0.041 0.000 1.021 162 N CA 0.198 53.226 53.050 -0.037 0.000 0.873 162 N CB -1.768 36.706 38.487 -0.021 0.000 1.128 162 N HN 0.304 nan 8.380 nan 0.000 0.571 163 L N 0.216 121.407 121.223 -0.053 0.000 2.375 163 L HA 0.606 4.941 4.340 -0.009 0.000 0.268 163 L C 0.304 177.137 176.870 -0.062 0.000 1.058 163 L CA -0.569 54.234 54.840 -0.062 0.000 0.803 163 L CB 1.620 43.632 42.059 -0.079 0.000 1.212 163 L HN -0.035 nan 8.230 nan 0.000 0.451 164 S N 1.905 117.565 115.700 -0.066 0.000 2.503 164 S HA 0.644 5.109 4.470 -0.009 0.000 0.301 164 S C -0.969 173.583 174.600 -0.081 0.000 1.087 164 S CA -0.490 57.676 58.200 -0.057 0.000 1.042 164 S CB 2.113 65.291 63.200 -0.038 0.000 1.043 164 S HN 0.336 nan 8.310 nan 0.000 0.489 165 L N 3.073 124.259 121.223 -0.061 0.000 2.325 165 L HA 0.785 5.120 4.340 -0.009 0.000 0.281 165 L C 0.070 176.941 176.870 0.002 0.000 1.004 165 L CA -0.392 54.411 54.840 -0.061 0.000 0.823 165 L CB 0.945 42.971 42.059 -0.053 0.000 1.236 165 L HN 0.775 nan 8.230 nan 0.000 0.415 166 A N 3.316 126.154 122.820 0.030 0.000 2.425 166 A HA 0.280 4.595 4.320 -0.009 0.000 0.242 166 A C -0.185 177.443 177.584 0.073 0.000 1.077 166 A CA -0.386 51.685 52.037 0.056 0.000 0.781 166 A CB -0.180 18.866 19.000 0.077 0.000 1.020 166 A HN 0.774 nan 8.150 nan 0.000 0.494 167 D N 1.288 121.723 120.400 0.058 0.000 2.601 167 D HA 0.093 4.728 4.640 -0.009 0.000 0.229 167 D C 0.209 176.553 176.300 0.073 0.000 1.140 167 D CA 1.638 55.674 54.000 0.061 0.000 0.862 167 D CB 0.150 40.977 40.800 0.045 0.000 1.192 167 D HN 0.553 nan 8.370 nan 0.000 0.480 168 D N -0.335 120.111 120.400 0.077 0.000 3.041 168 D HA -0.162 4.472 4.640 -0.009 0.000 0.220 168 D C -0.461 175.895 176.300 0.094 0.000 1.157 168 D CA 0.808 54.852 54.000 0.074 0.000 0.876 168 D CB -1.427 39.400 40.800 0.045 0.000 1.107 168 D HN 0.187 nan 8.370 nan 0.000 0.422 169 S N -0.351 115.428 115.700 0.133 0.000 2.646 169 S HA 0.698 5.162 4.470 -0.009 0.000 0.276 169 S C 0.710 175.420 174.600 0.184 0.000 1.222 169 S CA -0.557 57.751 58.200 0.181 0.000 1.014 169 S CB 1.879 65.260 63.200 0.301 0.000 0.991 169 S HN 0.146 nan 8.310 nan 0.000 0.533 170 I N 2.123 122.797 120.570 0.174 0.000 2.436 170 I HA 0.349 4.513 4.170 -0.009 0.000 0.289 170 I C -1.179 175.031 176.117 0.154 0.000 1.010 170 I CA -0.725 60.669 61.300 0.156 0.000 1.098 170 I CB 1.607 39.696 38.000 0.148 0.000 1.266 170 I HN 0.315 nan 8.210 nan 0.000 0.434 171 L N 6.365 127.619 121.223 0.051 0.000 2.265 171 L HA 0.643 4.978 4.340 -0.009 0.000 0.289 171 L C 0.543 177.347 176.870 -0.109 0.000 1.033 171 L CA 0.122 54.981 54.840 0.032 0.000 0.814 171 L CB 1.135 43.181 42.059 -0.021 0.000 1.203 171 L HN 0.644 nan 8.230 nan 0.000 0.423 172 G N 3.201 111.971 108.800 -0.050 0.000 2.636 172 G HA2 0.365 4.320 3.960 -0.009 0.000 0.246 172 G HA3 0.365 4.320 3.960 -0.009 0.000 0.246 172 G C 0.232 175.054 174.900 -0.130 0.000 1.216 172 G CA -0.192 44.854 45.100 -0.089 0.000 0.854 172 G HN 1.003 nan 8.290 nan 0.000 0.572 173 G N -1.293 107.430 108.800 -0.128 0.000 2.265 173 G HA2 0.488 4.443 3.960 -0.009 0.000 0.240 173 G HA3 0.488 4.443 3.960 -0.009 0.000 0.240 173 G C 1.337 176.198 174.900 -0.065 0.000 1.270 173 G CA 0.697 45.734 45.100 -0.105 0.000 0.901 173 G HN 2.035 nan 8.290 nan 0.000 0.507 174 G N 0.614 109.377 108.800 -0.061 0.000 2.189 174 G HA2 0.106 4.060 3.960 -0.009 0.000 0.267 174 G HA3 0.106 4.060 3.960 -0.009 0.000 0.267 174 G C 0.735 175.615 174.900 -0.034 0.000 0.975 174 G CA 0.818 45.895 45.100 -0.039 0.000 0.644 174 G HN 1.990 nan 8.290 nan 0.000 0.537 175 A N -0.245 122.550 122.820 -0.040 0.000 2.340 175 A HA 0.715 5.029 4.320 -0.009 0.000 0.268 175 A C 0.478 178.045 177.584 -0.029 0.000 1.100 175 A CA 0.928 52.951 52.037 -0.023 0.000 0.803 175 A CB 0.681 19.677 19.000 -0.006 0.000 1.043 175 A HN 0.713 nan 8.150 nan 0.000 0.488 176 T N 2.831 117.372 114.554 -0.022 0.000 2.842 176 T HA 0.389 4.734 4.350 -0.009 0.000 0.308 176 T C -0.589 174.088 174.700 -0.039 0.000 1.041 176 T CA -0.154 61.927 62.100 -0.031 0.000 0.964 176 T CB 0.431 69.284 68.868 -0.025 0.000 0.972 176 T HN 0.499 nan 8.240 nan 0.000 0.460 177 L N 6.120 127.307 121.223 -0.061 0.000 2.278 177 L HA 0.430 4.764 4.340 -0.009 0.000 0.287 177 L C 0.927 177.746 176.870 -0.086 0.000 1.072 177 L CA 0.210 54.992 54.840 -0.096 0.000 0.819 177 L CB 0.732 42.704 42.059 -0.145 0.000 1.176 177 L HN 0.533 nan 8.230 nan 0.000 0.435 178 V N 0.806 120.672 119.914 -0.080 0.000 3.477 178 V HA 0.554 4.669 4.120 -0.009 0.000 0.297 178 V C 0.496 176.549 176.094 -0.068 0.000 1.433 178 V CA 0.593 62.856 62.300 -0.061 0.000 1.052 178 V CB -0.664 31.136 31.823 -0.040 0.000 0.895 178 V HN 0.648 nan 8.190 nan 0.000 0.438 179 K N 0.371 120.713 120.400 -0.096 0.000 2.375 179 K HA 0.608 4.923 4.320 -0.009 0.000 0.249 179 K C -0.358 176.161 176.600 -0.134 0.000 0.942 179 K CA -0.652 55.579 56.287 -0.094 0.000 0.806 179 K CB 0.466 32.922 32.500 -0.074 0.000 1.227 179 K HN 0.471 nan 8.250 nan 0.000 0.430 180 N N 1.881 120.520 118.700 -0.102 0.000 2.353 180 N HA 0.039 4.774 4.740 -0.009 0.000 0.248 180 N C -0.642 174.785 175.510 -0.138 0.000 1.240 180 N CA 0.449 53.435 53.050 -0.107 0.000 0.862 180 N CB 0.424 38.873 38.487 -0.063 0.000 1.086 180 N HN 0.518 nan 8.380 nan 0.000 0.453 181 Q N 1.002 120.705 119.800 -0.163 0.000 2.337 181 Q HA 0.185 4.520 4.340 -0.009 0.000 0.264 181 Q C -0.282 175.695 176.000 -0.037 0.000 1.007 181 Q CA -0.203 55.515 55.803 -0.142 0.000 0.727 181 Q CB 1.377 29.887 28.738 -0.379 0.000 1.256 181 Q HN 0.838 nan 8.270 nan 0.000 0.467 182 D N 1.833 122.236 120.400 0.005 0.000 2.349 182 D HA 0.044 4.679 4.640 -0.009 0.000 0.215 182 D C 0.211 176.540 176.300 0.048 0.000 1.016 182 D CA 0.686 54.698 54.000 0.020 0.000 0.870 182 D CB 0.523 41.331 40.800 0.013 0.000 0.917 182 D HN 0.435 nan 8.370 nan 0.000 0.524 183 E N -0.987 119.264 120.200 0.085 0.000 2.288 183 E HA 0.541 4.886 4.350 -0.009 0.000 0.268 183 E C -0.004 176.693 176.600 0.162 0.000 0.885 183 E CA -0.740 55.720 56.400 0.100 0.000 0.767 183 E CB 1.916 31.664 29.700 0.079 0.000 1.220 183 E HN 0.289 nan 8.360 nan 0.000 0.427 184 K N 0.705 121.173 120.400 0.114 0.000 2.524 184 K HA 0.412 4.727 4.320 -0.009 0.000 0.279 184 K C 0.222 176.866 176.600 0.073 0.000 0.993 184 K CA 0.835 57.189 56.287 0.112 0.000 1.030 184 K CB 0.163 32.696 32.500 0.054 0.000 0.891 184 K HN 0.685 nan 8.250 nan 0.000 0.488 185 G N -1.031 107.778 108.800 0.015 0.000 2.548 185 G HA2 0.514 4.469 3.960 -0.009 0.000 0.301 185 G HA3 0.514 4.469 3.960 -0.009 0.000 0.301 185 G C -1.679 172.870 174.900 -0.584 0.000 1.349 185 G CA -0.042 44.801 45.100 -0.427 0.000 0.792 185 G HN 0.983 nan 8.290 nan 0.000 0.481 186 V N 0.587 120.038 119.914 -0.772 0.000 2.378 186 V HA 0.609 4.724 4.120 -0.009 0.000 0.288 186 V C -1.234 174.476 176.094 -0.641 0.000 1.016 186 V CA -0.504 61.506 62.300 -0.485 0.000 0.840 186 V CB 0.685 32.380 31.823 -0.215 0.000 0.994 186 V HN 0.495 nan 8.190 nan 0.000 0.431 187 F N 4.640 124.583 119.950 -0.012 0.000 2.467 187 F HA 0.779 5.301 4.527 -0.008 0.000 0.336 187 F C 0.040 175.822 175.800 -0.029 0.000 1.123 187 F CA -0.993 56.995 58.000 -0.019 0.000 0.964 187 F CB 2.090 41.077 39.000 -0.021 0.000 1.136 187 F HN 0.385 nan 8.300 nan 0.000 0.447 188 V N 0.298 120.281 119.914 0.115 0.000 2.876 188 V HA 1.076 5.191 4.120 -0.009 0.000 0.312 188 V C -0.147 175.974 176.094 0.045 0.000 1.085 188 V CA -0.625 61.706 62.300 0.052 0.000 0.945 188 V CB 1.107 32.939 31.823 0.014 0.000 1.017 188 V HN 1.387 nan 8.190 nan 0.000 0.428 189 G N 1.318 110.132 108.800 0.023 0.000 2.603 189 G HA2 0.212 4.166 3.960 -0.009 0.000 0.686 189 G HA3 0.212 4.166 3.960 -0.009 0.000 0.686 189 G C -1.135 173.771 174.900 0.010 0.000 1.286 189 G CA -0.329 44.780 45.100 0.015 0.000 0.871 189 G HN 1.786 nan 8.290 nan 0.000 0.568 190 V N 3.094 123.011 119.914 0.004 0.000 2.325 190 V HA 0.559 4.674 4.120 -0.009 0.000 0.280 190 V C -1.013 175.082 176.094 0.001 0.000 1.016 190 V CA -0.647 61.652 62.300 -0.001 0.000 0.818 190 V CB 0.907 32.727 31.823 -0.006 0.000 1.019 190 V HN 0.904 nan 8.190 nan 0.000 0.434 191 P HA 0.574 nan 4.420 nan 0.000 0.278 191 P C -0.402 176.907 177.300 0.015 0.000 1.258 191 P CA -0.406 62.694 63.100 -0.000 0.000 0.811 191 P CB 1.357 33.055 31.700 -0.005 0.000 1.063 192 A N 0.452 123.282 122.820 0.017 0.000 2.450 192 A HA 0.571 4.886 4.320 -0.009 0.000 0.255 192 A C 0.467 178.118 177.584 0.111 0.000 1.096 192 A CA -0.045 52.030 52.037 0.062 0.000 0.778 192 A CB -0.539 18.498 19.000 0.062 0.000 1.031 192 A HN 0.899 nan 8.150 nan 0.000 0.494 193 K N 2.690 123.179 120.400 0.148 0.000 2.435 193 K HA 0.635 4.950 4.320 -0.009 0.000 0.251 193 K C -0.045 176.660 176.600 0.174 0.000 0.954 193 K CA -0.864 55.526 56.287 0.172 0.000 0.820 193 K CB 0.824 33.374 32.500 0.084 0.000 1.292 193 K HN 0.876 nan 8.250 nan 0.000 0.436 194 R N 1.142 121.737 120.500 0.159 0.000 2.537 194 R HA 0.136 4.471 4.340 -0.009 0.000 0.281 194 R C 0.302 176.554 176.300 -0.080 0.000 0.988 194 R CA 0.423 56.480 56.100 -0.071 0.000 1.077 194 R CB 0.025 30.297 30.300 -0.048 0.000 0.932 194 R HN 0.685 nan 8.270 nan 0.000 0.409 195 M N 0.000 119.511 119.600 -0.148 0.000 2.572 195 M HA 0.000 4.475 4.480 -0.009 0.000 0.227 195 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 195 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 195 M HN 0.000 nan 8.290 nan 0.000 0.411